3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine

C39H31FN2O — CID 22277969

IUPAC3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine
SMILESCN(C)c1ccc(C2(c3ccccc3F)C=Cc3c(ccc4cc(N(c5ccccc5)c5ccccc5)ccc34)O2)cc1
InChIInChI=1S/C39H31FN2O/c1-41(2)30-20-18-29(19-21-30)39(36-15-9-10-16-37(36)40)26-25-35-34-23-22-33(27-28(34)17-24-38(35)43-39)42(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-27H,1-2H3
InChIKeyNZVNBCBFTOCDPT-UHFFFAOYSA-N
MW562.69 g/mol
LogP9.86
Rot. Bonds6

About 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine

3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine (PubChem CID 22277969) has the molecular formula C39H31FN2O and a molecular weight of 562.69 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine
PubChem CID22277969
Molecular FormulaC39H31FN2O
Molecular Weight562.69 g/mol
Exact Mass562.24
IUPAC Name3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine
SMILESCN(C)c1ccc(C2(c3ccccc3F)C=Cc3c(ccc4cc(N(c5ccccc5)c5ccccc5)ccc34)O2)cc1
InChIInChI=1S/C39H31FN2O/c1-41(2)30-20-18-29(19-21-30)39(36-15-9-10-16-37(36)40)26-25-35-34-23-22-33(27-28(34)17-24-38(35)43-39)42(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-27H,1-2H3
InChIKeyNZVNBCBFTOCDPT-UHFFFAOYSA-N
XLogP9.86
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine (CID 22277969) is 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine is CN(C)c1ccc(C2(c3ccccc3F)C=Cc3c(ccc4cc(N(c5ccccc5)c5ccccc5)ccc34)O2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine?
The InChIKey is NZVNBCBFTOCDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN2O/c1-41(2)30-20-18-29(19-21-30)39(36-15-9-10-16-37(36)40)26-25-35-34-23-22-33(27-28(34)17-24-38(35)43-39)42(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-27H,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine?
3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine has a molecular weight of 562.69 g/mol, XLogP of 9.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-3-(2-fluorophenyl)-N,N-diphenylbenzo[f]chromen-8-amine is sourced from PubChem (CID 22277969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).